[QE-users] Regarding Hybrid functionals in QE

[Giuseppe Mattioli]

For the sake of precision, GW is not a DFT functional. It is a  
post-DFT perturbative treatment of electronic correlation.
HTH
Giuseppe


Quoting Fabrizio Ferrari <ferrariruffino.fz at gmail.com>:

> Hello,
> you can enforce the b3lyp functional from input just by adding
> 'input_dft=b3lyp' in &system in the input file. There are also some
> variants of b3lyp in libxc that can be found here:
> https://www.tddft.org/programs/libxc/functionals/
> You can use them too (see the user_guide in Doc folder of QE v6.6 for the
> usage of libxc).
> Hope it helps,
> Fabrizio
>
> On Sun, Sep 27, 2020 at 5:02 PM Sai vishnu <vsai9409 at gmail.com> wrote:
>
>> Dear all,
>>     How can we get exchange correlation functions like  Hybrid B3LYP or GW
>> methods
>> in Quantum espresso for improving the band gap of our material.
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>